benzyl N'-[(6-chloroquinolin-8-yl)methylideneamino]carbamimidothioate

C18H15ClN4S — CID 168613286

IUPACbenzyl N'-[(6-chloroquinolin-8-yl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cc(Cl)cc2cccnc12)SCc1ccccc1
InChIInChI=1S/C18H15ClN4S/c19-16-9-14-7-4-8-21-17(14)15(10-16)11-22-23-18(20)24-12-13-5-2-1-3-6-13/h1-11H,12H2,(H2,20,23)
InChIKeyCMAZOOWORVPRGY-UHFFFAOYSA-N
MW354.87 g/mol
LogP4.47
Rot. Bonds4

About benzyl N'-[(6-chloroquinolin-8-yl)methylideneamino]carbamimidothioate

benzyl N'-[(6-chloroquinolin-8-yl)methylideneamino]carbamimidothioate (PubChem CID 168613286) has the molecular formula C18H15ClN4S and a molecular weight of 354.87 g/mol. Its IUPAC name is benzyl N'-[(6-chloroquinolin-8-yl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[(6-chloroquinolin-8-yl)methylideneamino]carbamimidothioate
PubChem CID168613286
Molecular FormulaC18H15ClN4S
Molecular Weight354.87 g/mol
Exact Mass354.07
IUPAC Namebenzyl N'-[(6-chloroquinolin-8-yl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cc(Cl)cc2cccnc12)SCc1ccccc1
InChIInChI=1S/C18H15ClN4S/c19-16-9-14-7-4-8-21-17(14)15(10-16)11-22-23-18(20)24-12-13-5-2-1-3-6-13/h1-11H,12H2,(H2,20,23)
InChIKeyCMAZOOWORVPRGY-UHFFFAOYSA-N
XLogP4.47
TPSA63.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.87
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N'-[(6-chloroquinolin-8-yl)methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[(6-chloroquinolin-8-yl)methylideneamino]carbamimidothioate (CID 168613286) is benzyl N'-[(6-chloroquinolin-8-yl)methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[(6-chloroquinolin-8-yl)methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[(6-chloroquinolin-8-yl)methylideneamino]carbamimidothioate is NC(=NN=Cc1cc(Cl)cc2cccnc12)SCc1ccccc1.
What is the InChIKey of benzyl N'-[(6-chloroquinolin-8-yl)methylideneamino]carbamimidothioate?
The InChIKey is CMAZOOWORVPRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4S/c19-16-9-14-7-4-8-21-17(14)15(10-16)11-22-23-18(20)24-12-13-5-2-1-3-6-13/h1-11H,12H2,(H2,20,23).
What are the key properties of benzyl N'-[(6-chloroquinolin-8-yl)methylideneamino]carbamimidothioate?
benzyl N'-[(6-chloroquinolin-8-yl)methylideneamino]carbamimidothioate has a molecular weight of 354.87 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[(6-chloroquinolin-8-yl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 168613286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).